1-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-(thiophene-2-carbonyl)piperidine

• ChemBase ID: 376627
• Molecular Formular: C22H23FN2O3S
• Molecular Mass: 414.4930232
• Monoisotopic Mass: 414.14134183
• SMILES: n1c(c(oc1c1cc(c(cc1)F)OC)C)CN1CC(C(=O)c2sccc2)CCC1
• Canonical SMILES: COc1cc(ccc1F)c1oc(c(n1)CN1CCCC(C1)C(=O)c1cccs1)C
• InChI: InChI=1S/C22H23FN2O3S/c1-14-18(24-22(28-14)15-7-8-17(23)19(11-15)27-2)13-25-9-3-5-16(12-25)21(26)20-6-4-10-29-20/h4,6-8,10-11,16H,3,5,9,12-13H2,1-2H3
• InChIKey: MGVWXIXEXLUYQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-(thiophene-2-carbonyl)piperidine
• IUPAC Traditional name: 1-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-(thiophene-2-carbonyl)piperidine
• Synonyms: (1-{[2-(4-fluoro-3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-piperidinyl)(2-thienyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.351892
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.627128
• LogD (pH = 7.4): 3.9234996
• Log P: 4.0435066
• Molar Refractivity: 120.6537 cm^3
• Polarizability: 42.548668 Å^3
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.18
• LOG S: -4.11
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 5